Matches in SemOpenAlex for { <https://semopenalex.org/work/W2896985416> ?p ?o ?g. }
Showing items 1 to 72 of
72
with 100 items per page.
- W2896985416 abstract "We investigate the performance and limitations of perturbation theory applied to “alchemical” interpolations of nuclear charges and positions. The performance of first and second order estimates are examined for small molecules and crystalline systems within KS-DFT. Chemical accuracy can be achieved for some cases by first order estimate due to cancellations of higher order effects. In this case, the inclusion of second order correction gives worse results because the balance of error cancellation is disturbed. An empirical reference bond length is found for each bond type, which provides maximal error cancellation effects for first and second order estimates and is applicable across different chemical environments including σ-and π-bonding. We showed that if accurate density information is available, highly accurate first order estimates of potential energy surface is achievable. Results are presented for (i) covalent bonds to hydrogen in 12 molecules with 8 valence electrons (CH4, NH3, H2O, HF, SiH4, PH3, H2S, HCl, GeH4 , AsH3 , H2Se, HBr); (ii) main-group single bonds in 9 molecules with 14 valence electrons (CH3F, CH3Cl, CH3Br, SiH3F, SiH3Cl, SiH3Br, GeH3F, GeH3Cl, GeH3Br); (iii) main-group double bonds in 9 molecules with 12 valence electrons (CH2O, CH2S, CH2Se, SiH2O, SiH2S, SiH2Se, GeH2O, GeH2S, GeH2Se); (iv) main-group triple bonds in 9 molecules with 10 valence electrons (HCN, HCP, HCAs, HSiN, HSiP, HSiAs, HGeN, HGeP, HGeAs). First order estimates are utilized to predict band structure of crystalline materials, including (i) III-V semiconductors AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, InSb; (ii) IV-IV semiconductors Si, Ge, Sn, SiGe, GeSn, SnSi, where quantitative predictions is achieved with MAE = 0.05 eV for density changes less than 0.25 a.u./per atom. A hybrid gradient based genetic algorithm has been applied to design Al(x)Ga(1−x)As crystals with optimal band structure using first order alchemical estimates. Homogeneous Al 0.67 Ga 0.33 As crystals are identified to have the largest direct band gap of 2.1 eV. Alchemical perturbation to geometry variations is also studied, which proves that it is necessary to take the response of electron-electron interaction energy into account. The behavior of alchemical estimates is investigated up to fourth order for one-electron H2+ within Hartree-Fock theory. A finite radius of convergence is observed due to swapped order of Hamiltonian eigenvalues." @default.
- W2896985416 created "2018-10-26" @default.
- W2896985416 creator A5047527526 @default.
- W2896985416 date "2017-01-01" @default.
- W2896985416 modified "2023-09-27" @default.
- W2896985416 title "Exploring chemical space using perturbation theory" @default.
- W2896985416 doi "https://doi.org/10.5451/unibas-006837596" @default.
- W2896985416 hasPublicationYear "2017" @default.
- W2896985416 type Work @default.
- W2896985416 sameAs 2896985416 @default.
- W2896985416 citedByCount "0" @default.
- W2896985416 crossrefType "dissertation" @default.
- W2896985416 hasAuthorship W2896985416A5047527526 @default.
- W2896985416 hasConcept C103272658 @default.
- W2896985416 hasConcept C108225325 @default.
- W2896985416 hasConcept C121332964 @default.
- W2896985416 hasConcept C147120987 @default.
- W2896985416 hasConcept C147597530 @default.
- W2896985416 hasConcept C168900304 @default.
- W2896985416 hasConcept C178213299 @default.
- W2896985416 hasConcept C178790620 @default.
- W2896985416 hasConcept C180577832 @default.
- W2896985416 hasConcept C181966813 @default.
- W2896985416 hasConcept C184779094 @default.
- W2896985416 hasConcept C185592680 @default.
- W2896985416 hasConcept C26873012 @default.
- W2896985416 hasConcept C32909587 @default.
- W2896985416 hasConcept C38649801 @default.
- W2896985416 hasConcept C62520636 @default.
- W2896985416 hasConceptScore W2896985416C103272658 @default.
- W2896985416 hasConceptScore W2896985416C108225325 @default.
- W2896985416 hasConceptScore W2896985416C121332964 @default.
- W2896985416 hasConceptScore W2896985416C147120987 @default.
- W2896985416 hasConceptScore W2896985416C147597530 @default.
- W2896985416 hasConceptScore W2896985416C168900304 @default.
- W2896985416 hasConceptScore W2896985416C178213299 @default.
- W2896985416 hasConceptScore W2896985416C178790620 @default.
- W2896985416 hasConceptScore W2896985416C180577832 @default.
- W2896985416 hasConceptScore W2896985416C181966813 @default.
- W2896985416 hasConceptScore W2896985416C184779094 @default.
- W2896985416 hasConceptScore W2896985416C185592680 @default.
- W2896985416 hasConceptScore W2896985416C26873012 @default.
- W2896985416 hasConceptScore W2896985416C32909587 @default.
- W2896985416 hasConceptScore W2896985416C38649801 @default.
- W2896985416 hasConceptScore W2896985416C62520636 @default.
- W2896985416 hasLocation W28969854161 @default.
- W2896985416 hasOpenAccess W2896985416 @default.
- W2896985416 hasPrimaryLocation W28969854161 @default.
- W2896985416 hasRelatedWork W1021378146 @default.
- W2896985416 hasRelatedWork W1983413195 @default.
- W2896985416 hasRelatedWork W1992220681 @default.
- W2896985416 hasRelatedWork W1993655571 @default.
- W2896985416 hasRelatedWork W1999769335 @default.
- W2896985416 hasRelatedWork W2004251381 @default.
- W2896985416 hasRelatedWork W2022529910 @default.
- W2896985416 hasRelatedWork W2034548663 @default.
- W2896985416 hasRelatedWork W2040129929 @default.
- W2896985416 hasRelatedWork W2071189305 @default.
- W2896985416 hasRelatedWork W2076037039 @default.
- W2896985416 hasRelatedWork W2086519366 @default.
- W2896985416 hasRelatedWork W2147711297 @default.
- W2896985416 hasRelatedWork W2159803842 @default.
- W2896985416 hasRelatedWork W2199648536 @default.
- W2896985416 hasRelatedWork W2423363383 @default.
- W2896985416 hasRelatedWork W2573333175 @default.
- W2896985416 hasRelatedWork W2912278260 @default.
- W2896985416 hasRelatedWork W2951865259 @default.
- W2896985416 hasRelatedWork W3124306949 @default.
- W2896985416 isParatext "false" @default.
- W2896985416 isRetracted "false" @default.
- W2896985416 magId "2896985416" @default.
- W2896985416 workType "dissertation" @default.